(E)-N-{[3-methyl-1-phenyl-5-(pyrrolidin-1-yl)-1H-pyrazol-4-yl]methylidene}hydroxylamine

• ChemBase ID: 233569
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1(c(c(c(n1)C)/C=N/O)N1CCCC1)c1ccccc1
• Canonical SMILES: O/N=C/c1c(C)nn(c1N1CCCC1)c1ccccc1
• InChI: InChI=1S/C15H18N4O/c1-12-14(11-16-20)15(18-9-5-6-10-18)19(17-12)13-7-3-2-4-8-13/h2-4,7-8,11,20H,5-6,9-10H2,1H3/b16-11+
• InChIKey: FQPQCDCWEZMGBC-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-methyl-1-phenyl-5-(pyrrolidin-1-yl)-1H-pyrazol-4-yl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-methyl-1-phenyl-5-(pyrrolidin-1-yl)pyrazol-4-yl]methylidene}hydroxylamine
• Synonyms: 3-methyl-1-phenyl-5-pyrrolidin-1-yl-1H-pyrazole-4-carbaldehyde oxime

Database IDs

• MDL Number: MFCD04621464
• PubChem SID: 164289479
• PubChem CID: 6904170

CALCULATED PROPERTIES

• Acid pKa: 9.885455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5121517
• LogD (pH = 7.4): 2.5140843
• Log P: 2.515549
• Molar Refractivity: 80.6398 cm^3
• Polarizability: 30.189268 Å^3
• Polar Surface Area: 53.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%